This work is part of the MXene-CAT ANR project described above. Although it is essentially a theoretical work, the PhD will be conducted in strong collaboration with the other members of the consortium in charge of the experimental part of the project (i.e. synthesis, spectroscopic characterizations) : IC2MP (Poitiers), Pprime Institute (Poitiers), IMN (Nantes) and CEMHTI (Orléans).
The PhD thesis will be done under the cosupervision of V. Mauchamp (Pprime Institute) and F. Boucher (IMN).
Pprime Institute (P') is a research unit affiliated to CNRS (National Center for Scientific Research) created in 2010, in collaboration with the University of Poitiers and ISAE-ENSMA (Ecole Nationale Supérieure de Mécanique et d'Aérotechnique). It is composed of more than 600 people whose research areas relate to Engineering and Materials Sciences. The Institute is divided into three departments: Physics and Mechanics of Materials (PMM); Fluids, Thermal and Combustion, Mechanical Engineering and Complex Systems. The PhD student will be an active member of the team “Physics and Properties of Nanostructures” (PPNa) of the PMM department. This team is composed by 18 researchers, 6 PhD students, 1 post-doc et 1 associated researcher. The team has a strong expertise in materials sciences, from the synthesis to the characterization - including simulations - of nanostructured materials for divers applications (energy, coatings, optical properties). Concerning the simulation works, the PPNa group has access to the supercomputer facilities of the « Mesocentre de calcul de Poitou-Charentes » hosted at the university of Poitiers.
The Jean Rouxel Materials Institute (IMN) is a joint research unit between the CNRS and the University of Nantes. IMN hosts 200 staff and develops research on materials ranging from the field of Materials Chemistry, Materials Physics and Engineering Sciences. The research at IMN is operated within 5 teams including the ST2E team (Electrochemical Storage and Transformation of Energy) in which the PhD student will be welcomed. The ST2E team is made up of 18 permanent staff (researchers and teachers) and 18 non-permanent peoples (PhD students, postdocs, ...). Calculations at the IMN are conducted on the parallel computer of the laboratory and on the Calculation Center of the « Région des Pays de la Loire » (CCIPL).

At the CNRS, at the PPRIME Institute, in Poitiers-Futuroscope, this PhD is part of a project entitled ANR MXenes-CAT.

Scientific context : The MXenes are a particularly large family of two-dimensional materials based on transition metal carbide or nitride sheets, the surface of which are functionalized with different kinds of terminal groups such as -O, -F, -OH[1,2]. Because of the possibility to both modify the chemical composition of the sheets and their surface functionalization, the physical and chemical properties of these materials can be significantly optimized for many diverse applications.[1,3] In this context the MXene-CAT project, which is funded by the french National Research Agency (ANR) and to which is associated the here-proposed PhD, aims at optimizing MXene materials for electrocatalytic applications. The targeted reactions are the oxygen evolution and/or reduction reactions, these two reactions being key for fuel cells or water electrolysers.

Ressearch project : Because of their structural and chemical complexity, the characterization of MXenes by standard spectroscopic techniques such as X-ray photoelectron spectroscopy, nuclear magnetic resonance or electron energy-loss spectroscopy requieres a theoretical support for a quantitative understanding of the experimental data.[4-6] It is the purpose of the here-proposed PhD to simulate such data using state-of-the art methods based on density functional theory. Our goal is to be abe to identify the nature of the surface functionalization groups, evidence their impact on the electronic structure and related properties of selected MXene materials.

Candidat(e) :
The Phd should be a well-motivated student holding a master degree attesting for a strong background in solid state physics or chemistry (or equivalent) with skills and interest in electronic structure calculation methods applied to materials sciences. Although not mandatory, knowledge in the above mentioned spectroscopic techniques will also be appreciated.